tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate

C27H31N5O5 — CID 167082330

IUPACtert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate
SMILES[H]/N=C/c1cc(Oc2ccnc(-c3cccc(OCC(=O)NC(C)C)c3)n2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H31N5O5/c1-17(2)30-23(33)16-35-20-8-6-7-18(13-20)25-29-12-11-24(32-25)36-21-9-10-22(19(14-21)15-28)31-26(34)37-27(3,4)5/h6-15,17,28H,16H2,1-5H3,(H,30,33)(H,31,34)/b28-15+
InChIKeyRAJROBAJSDNJNT-RWPZCVJISA-N
MW505.58 g/mol
LogP5.18
Rot. Bonds9

About tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate

tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate (PubChem CID 167082330) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate
PubChem CID167082330
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Nametert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate
SMILES[H]/N=C/c1cc(Oc2ccnc(-c3cccc(OCC(=O)NC(C)C)c3)n2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H31N5O5/c1-17(2)30-23(33)16-35-20-8-6-7-18(13-20)25-29-12-11-24(32-25)36-21-9-10-22(19(14-21)15-28)31-26(34)37-27(3,4)5/h6-15,17,28H,16H2,1-5H3,(H,30,33)(H,31,34)/b28-15+
InChIKeyRAJROBAJSDNJNT-RWPZCVJISA-N
XLogP5.18
TPSA135.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 144945034
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123207522
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123151554
tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate
CID 123253665
3-[4-(2-methoxyphenoxy)pyrimidin-2-yl]-N-propan-2-ylbenzamide
CID 46386554
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidine-2-carboxylate
CID 69411937
N-propan-2-yl-2-[3-[6-(1H-pyrazol-4-yl)quinazolin-2-yl]phenoxy]acetamide
CID 66826298
tert-butyl N-[3-(2-aminopyrimidin-4-yl)oxyphenyl]carbamate
CID 133062095
2-(3-methoxyphenoxy)-N-propan-2-ylacetamide
CID 4149029
N-butan-2-yl-4-[2-(3-methylphenyl)pyrimidin-4-yl]oxybenzamide
CID 83277133
3-[2-(3-fluorophenyl)pyrimidin-4-yl]oxy-N-(2-methylpropyl)benzamide
CID 46388852
tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 137381847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate (CID 167082330) is tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate is [H]/N=C/c1cc(Oc2ccnc(-c3cccc(OCC(=O)NC(C)C)c3)n2)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate?
The InChIKey is RAJROBAJSDNJNT-RWPZCVJISA-N. The full InChI is InChI=1S/C27H31N5O5/c1-17(2)30-23(33)16-35-20-8-6-7-18(13-20)25-29-12-11-24(32-25)36-21-9-10-22(19(14-21)15-28)31-26(34)37-27(3,4)5/h6-15,17,28H,16H2,1-5H3,(H,30,33)(H,31,34)/b28-15+.
What are the key properties of tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate?
tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate has a molecular weight of 505.58 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate is sourced from PubChem (CID 167082330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).